2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol

C28H38N2O4 — CID 54040835

IUPAC2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCCCCCOCCCCc2ccc3ccccc3n2)ccc1O
InChIInChI=1S/C28H38N2O4/c31-21-24-19-23(13-15-27(24)32)28(33)20-29-16-6-1-2-7-17-34-18-8-5-10-25-14-12-22-9-3-4-11-26(22)30-25/h3-4,9,11-15,19,28-29,31-33H,1-2,5-8,10,16-18,20-21H2
InChIKeyLMFIBPHXIRWDEV-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.66
Rot. Bonds16

About 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol (PubChem CID 54040835) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol
PubChem CID54040835
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCCCCCOCCCCc2ccc3ccccc3n2)ccc1O
InChIInChI=1S/C28H38N2O4/c31-21-24-19-23(13-15-27(24)32)28(33)20-29-16-6-1-2-7-17-34-18-8-5-10-25-14-12-22-9-3-4-11-26(22)30-25/h3-4,9,11-15,19,28-29,31-33H,1-2,5-8,10,16-18,20-21H2
InChIKeyLMFIBPHXIRWDEV-UHFFFAOYSA-N
XLogP4.66
TPSA94.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol with MolForge

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Related Compounds

N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
CID 22161748
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 13375593
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 142890282
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol (CID 54040835) is 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol is OCc1cc(C(O)CNCCCCCCOCCCCc2ccc3ccccc3n2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol?
The InChIKey is LMFIBPHXIRWDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c31-21-24-19-23(13-15-27(24)32)28(33)20-29-16-6-1-2-7-17-34-18-8-5-10-25-14-12-22-9-3-4-11-26(22)30-25/h3-4,9,11-15,19,28-29,31-33H,1-2,5-8,10,16-18,20-21H2.
What are the key properties of 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol has a molecular weight of 466.62 g/mol, XLogP of 4.66, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol is sourced from PubChem (CID 54040835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).